============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 2.018 89.431 177.654 -99.200 -91.000 HIS 12 0.900 15.663 98.410 170.229 -99.200 -91.000 HIS 15 0.900 19.536 100.176 174.030 -99.200 -91.000 TYR 20 0.840 21.396 91.156 178.650 -99.200 -91.000 HIS 30 0.900 37.309 99.207 184.191 -99.200 -91.000 PHE 46 1.000 26.150 88.266 177.524 -99.200 -91.000 HIS 49 0.900 27.597 80.364 177.087 -99.200 -91.000 HIS 52 0.900 31.140 75.587 182.012 -99.200 -91.000 HIS 60 0.900 32.811 75.810 168.011 -99.200 -91.000 PHE 79 1.000 39.145 80.912 175.386 -99.200 -91.000 TYR 86 0.840 36.749 82.481 188.186 -99.200 -91.000 TYR 93 0.840 32.435 79.534 186.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh2R1 ARG 2 HA -0.19 -0.06 0.15 -0.75 4.34 3.48 2wh2R1 ARG 2 HB2 -0.02 0.13 0.04 -0.04 1.90 2.00 2wh2R1 ARG 2 HB3 -0.04 -0.12 0.13 -0.04 1.80 1.73 2wh2R1 ARG 2 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.63 2wh2R1 ARG 2 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 2wh2R1 ARG 2 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 2wh2R1 ARG 2 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2wh2R1 HIS 3 H 0.01 0.04 0.06 -0.55 8.41 7.97 2wh2R1 HIS 3 HA 0.00 0.21 0.74 -0.75 4.63 4.83 2wh2R1 HIS 3 HB2 -0.00 0.02 0.09 -0.04 3.26 3.33 2wh2R1 HIS 3 HB3 0.00 -0.15 0.19 -0.04 3.20 3.20 2wh2R1 HIS 3 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 2wh2R1 HIS 3 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2wh2R1 LEU 4 H 0.12 0.14 0.09 -0.55 8.37 8.18 2wh2R1 LEU 4 HA 0.04 0.04 0.34 -0.75 4.35 4.02 2wh2R1 LEU 4 HB2 0.05 -0.08 -0.19 -0.04 1.64 1.38 2wh2R1 LEU 4 HB3 0.04 0.21 -0.04 -0.04 1.64 1.81 2wh2R1 LEU 4 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 2wh2R1 LEU 4 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 2wh2R1 LEU 4 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 2wh2R1 LYS 5 H 0.04 0.32 -0.55 -0.55 8.42 7.68 2wh2R1 LYS 5 HA 0.01 0.06 0.32 -0.75 4.32 3.96 2wh2R1 LYS 5 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.81 2wh2R1 LYS 5 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2wh2R1 LYS 5 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2wh2R1 LYS 5 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2wh2R1 LYS 5 HD2 0.02 0.05 0.00 -0.04 1.69 1.72 2wh2R1 LYS 5 HD3 0.00 0.11 -0.11 -0.04 1.68 1.64 2wh2R1 LYS 5 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.85 2wh2R1 LYS 5 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2wh2R1 SER 6 H 0.03 -0.28 -1.67 -0.55 8.46 6.00 2wh2R1 SER 6 HA 0.02 0.10 0.50 -0.75 4.49 4.36 2wh2R1 SER 6 HB2 0.02 0.04 -0.19 -0.04 3.95 3.77 2wh2R1 SER 6 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2wh2R1 GLY 7 H 0.01 0.09 0.11 -0.55 8.43 8.10 2wh2R1 GLY 7 HA2 0.01 0.03 0.53 -0.51 4.01 4.07 2wh2R1 GLY 7 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 2wh2R1 ARG 8 H 0.01 0.10 0.18 -0.55 8.46 8.20 2wh2R1 ARG 8 HA 0.02 -0.07 0.43 -0.75 4.34 3.97 2wh2R1 ARG 8 HB2 0.04 0.02 -0.15 -0.04 1.90 1.77 2wh2R1 ARG 8 HB3 0.04 0.08 -0.03 -0.04 1.80 1.85 2wh2R1 ARG 8 HG2 0.01 -0.04 0.04 -0.04 1.67 1.65 2wh2R1 ARG 8 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 2wh2R1 ARG 8 HD2 0.00 0.03 0.07 -0.04 3.22 3.28 2wh2R1 ARG 8 HD3 0.01 -0.07 0.10 -0.04 3.22 3.22 2wh2R1 LYS 9 H 0.02 0.02 0.10 -0.55 8.42 8.01 2wh2R1 LYS 9 HA 0.01 0.04 0.29 -0.75 4.32 3.90 2wh2R1 LYS 9 HB2 0.01 -0.05 0.04 -0.04 1.87 1.82 2wh2R1 LYS 9 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2wh2R1 LYS 9 HG2 0.03 0.01 -0.10 -0.04 1.46 1.36 2wh2R1 LYS 9 HG3 0.03 -0.03 -0.33 -0.04 1.46 1.09 2wh2R1 LYS 9 HD2 0.01 -0.05 -0.15 -0.04 1.69 1.46 2wh2R1 LYS 9 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2wh2R1 LYS 9 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2wh2R1 LYS 9 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2wh2R1 LEU 10 H -0.00 0.09 0.01 -0.55 8.37 7.91 2wh2R1 LEU 10 HA 0.02 -0.00 0.46 -0.75 4.35 4.07 2wh2R1 LEU 10 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.53 2wh2R1 LEU 10 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 2wh2R1 LEU 10 HG 0.03 0.40 -0.43 -0.04 1.64 1.60 2wh2R1 LEU 10 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2wh2R1 LEU 10 HD23 0.05 -0.05 0.05 -0.04 0.89 0.90 2wh2R1 ASN 11 H -0.03 0.06 0.05 -0.55 8.53 8.06 2wh2R1 ASN 11 HA -0.06 0.25 0.95 -0.75 4.76 5.15 2wh2R1 ASN 11 HB2 -0.04 -0.02 0.06 -0.04 2.88 2.84 2wh2R1 ASN 11 HB3 -0.07 -0.01 0.03 -0.04 2.79 2.69 2wh2R1 ASN 11 HD21 -0.05 0.02 0.06 -0.04 7.03 7.02 2wh2R1 ASN 11 HD22 -0.04 0.01 0.04 -0.04 7.74 7.72 2wh2R1 ARG 12 H -0.13 0.06 0.14 -0.55 8.46 7.98 2wh2R1 ARG 12 HA -0.29 0.02 0.33 -0.75 4.34 3.65 2wh2R1 ARG 12 HB2 -0.27 0.22 0.17 -0.04 1.90 1.98 2wh2R1 ARG 12 HB3 -0.78 -0.11 0.15 -0.04 1.80 1.02 2wh2R1 ARG 12 HG2 -0.47 0.02 -0.07 -0.04 1.67 1.10 2wh2R1 ARG 12 HG3 -0.21 -0.16 -0.59 -0.04 1.67 0.66 2wh2R1 ARG 12 HD2 -0.10 0.02 -0.17 -0.04 3.22 2.93 2wh2R1 ARG 12 HD3 -0.11 -0.03 -0.24 -0.04 3.22 2.80 2wh2R1 HIS 13 H -0.56 0.01 0.15 -0.55 8.41 7.47 2wh2R1 HIS 13 HA -0.05 0.40 0.98 -0.75 4.63 5.20 2wh2R1 HIS 13 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.28 2wh2R1 HIS 13 HB3 -0.03 0.09 -0.06 -0.04 3.20 3.16 2wh2R1 HIS 13 HD2 0.02 -0.14 -0.55 -0.04 6.97 6.25 2wh2R1 HIS 13 HE1 0.06 0.09 0.01 -0.04 7.75 7.87 2wh2R1 SER 14 H 0.10 0.19 0.10 -0.55 8.46 8.31 2wh2R1 SER 14 HA 0.01 0.14 0.30 -0.75 4.49 4.18 2wh2R1 SER 14 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 2wh2R1 SER 14 HB3 0.01 0.06 0.16 -0.04 3.93 4.11 2wh2R1 SER 15 H 0.16 0.08 -0.03 -0.55 8.46 8.12 2wh2R1 SER 15 HA 0.03 0.10 0.40 -0.75 4.49 4.26 2wh2R1 SER 15 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 2wh2R1 SER 15 HB3 0.05 0.02 0.12 -0.04 3.93 4.08 2wh2R1 HIS 16 H 0.22 0.03 -0.10 -0.55 8.41 8.01 2wh2R1 HIS 16 HA -0.10 0.04 0.35 -0.75 4.63 4.17 2wh2R1 HIS 16 HB2 -0.81 -0.05 0.15 -0.04 3.26 2.52 2wh2R1 HIS 16 HB3 -0.40 -0.04 0.18 -0.04 3.20 2.90 2wh2R1 HIS 16 HD2 -0.14 0.02 -0.29 -0.04 6.97 6.52 2wh2R1 HIS 16 HE1 -0.07 0.04 -0.01 -0.04 7.75 7.66 2wh2R1 ARG 17 H -0.05 0.65 -0.09 -0.55 8.46 8.41 2wh2R1 ARG 17 HA -0.20 -0.06 0.27 -0.75 4.34 3.60 2wh2R1 ARG 17 HB2 -0.13 0.05 -0.19 -0.04 1.90 1.60 2wh2R1 ARG 17 HB3 -0.19 0.15 -0.03 -0.04 1.80 1.69 2wh2R1 ARG 17 HG2 -0.32 0.01 -0.13 -0.04 1.67 1.18 2wh2R1 ARG 17 HG3 -0.56 -0.09 -0.03 -0.04 1.67 0.95 2wh2R1 ARG 17 HD2 -0.09 -0.05 0.00 -0.04 3.22 3.05 2wh2R1 ARG 17 HD3 -0.12 0.06 -0.04 -0.04 3.22 3.08 2wh2R1 LEU 18 H -0.14 0.45 -0.29 -0.55 8.37 7.84 2wh2R1 LEU 18 HA -0.32 -0.00 0.43 -0.75 4.35 3.70 2wh2R1 LEU 18 HB2 -0.08 0.07 0.15 -0.04 1.64 1.75 2wh2R1 LEU 18 HB3 -0.05 -0.01 0.30 -0.04 1.64 1.84 2wh2R1 LEU 18 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 2wh2R1 LEU 18 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 2wh2R1 LEU 18 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2wh2R1 ALA 19 H -0.07 0.58 0.19 -0.55 8.40 8.55 2wh2R1 ALA 19 HA -0.03 -0.03 0.36 -0.75 4.34 3.88 2wh2R1 ALA 19 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 2wh2R1 LEU 20 H -0.08 0.88 -0.31 -0.55 8.37 8.31 2wh2R1 LEU 20 HA 0.00 -0.06 0.37 -0.75 4.35 3.91 2wh2R1 LEU 20 HB2 0.10 -0.08 0.00 -0.04 1.64 1.62 2wh2R1 LEU 20 HB3 -0.04 0.25 0.14 -0.04 1.64 1.96 2wh2R1 LEU 20 HG 0.16 0.04 -0.26 -0.04 1.64 1.53 2wh2R1 LEU 20 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 2wh2R1 LEU 20 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 2wh2R1 TYR 21 H -0.02 0.53 0.11 -0.55 8.29 8.36 2wh2R1 TYR 21 HA -0.26 -0.05 0.35 -0.75 4.56 3.85 2wh2R1 TYR 21 HB2 -0.59 0.18 0.20 -0.04 3.06 2.81 2wh2R1 TYR 21 HB3 -1.62 -0.08 -0.02 -0.04 2.98 1.22 2wh2R1 TYR 21 HD2 -0.32 -0.09 0.03 -0.04 7.15 6.72 2wh2R1 TYR 21 HE2 -0.07 -0.05 -0.05 -0.04 6.85 6.64 2wh2R1 ARG 22 H -0.04 0.48 -0.36 -0.55 8.46 7.98 2wh2R1 ARG 22 HA 0.27 -0.01 0.42 -0.75 4.34 4.27 2wh2R1 ARG 22 HB2 0.04 0.18 0.14 -0.04 1.90 2.21 2wh2R1 ARG 22 HB3 0.10 -0.01 -0.07 -0.04 1.80 1.78 2wh2R1 ARG 22 HG2 0.28 -0.06 -0.05 -0.04 1.67 1.80 2wh2R1 ARG 22 HG3 0.08 0.05 -0.14 -0.04 1.67 1.62 2wh2R1 ARG 22 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.11 2wh2R1 ARG 22 HD3 0.08 0.16 0.02 -0.04 3.22 3.44 2wh2R1 ASN 23 H 0.02 0.75 0.16 -0.55 8.53 8.92 2wh2R1 ASN 23 HA 0.04 -0.02 0.54 -0.75 4.76 4.57 2wh2R1 ASN 23 HB2 0.01 0.10 0.14 -0.04 2.88 3.09 2wh2R1 ASN 23 HB3 0.02 -0.07 0.11 -0.04 2.79 2.81 2wh2R1 ASN 23 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 2wh2R1 ASN 23 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.64 2wh2R1 GLN 24 H 0.04 0.51 -0.39 -0.55 8.47 8.09 2wh2R1 GLN 24 HA 0.05 0.05 0.60 -0.75 4.36 4.30 2wh2R1 GLN 24 HB2 0.02 0.13 0.04 -0.04 2.15 2.30 2wh2R1 GLN 24 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.94 2wh2R1 GLN 24 HG2 0.03 -0.03 -0.07 -0.04 2.40 2.30 2wh2R1 GLN 24 HG3 0.04 0.03 -0.15 -0.04 2.39 2.27 2wh2R1 GLN 24 HE21 0.02 -0.09 -0.09 -0.04 6.97 6.77 2wh2R1 GLN 24 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 2wh2R1 ALA 25 H 0.11 0.34 -0.22 -0.55 8.40 8.09 2wh2R1 ALA 25 HA 0.13 0.03 0.47 -0.75 4.34 4.22 2wh2R1 ALA 25 HB3 0.30 0.05 0.14 -0.04 1.41 1.86 2wh2R1 LYS 26 H 0.09 0.68 0.12 -0.55 8.42 8.76 2wh2R1 LYS 26 HA 0.03 -0.00 0.31 -0.75 4.32 3.91 2wh2R1 LYS 26 HB2 0.04 0.07 0.11 -0.04 1.87 2.05 2wh2R1 LYS 26 HB3 0.02 -0.04 0.02 -0.04 1.79 1.74 2wh2R1 LYS 26 HG2 0.04 -0.09 0.10 -0.04 1.46 1.47 2wh2R1 LYS 26 HG3 0.06 0.33 0.07 -0.04 1.46 1.89 2wh2R1 LYS 26 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2wh2R1 LYS 26 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2wh2R1 LYS 26 HE2 0.03 -0.32 0.20 -0.04 2.99 2.86 2wh2R1 LYS 26 HE3 0.05 0.19 0.02 -0.04 2.99 3.20 2wh2R1 SER 27 H 0.05 0.30 -0.61 -0.55 8.46 7.65 2wh2R1 SER 27 HA 0.04 -0.04 0.29 -0.75 4.49 4.03 2wh2R1 SER 27 HB2 0.07 0.08 0.10 -0.04 3.95 4.16 2wh2R1 SER 27 HB3 0.12 -0.06 -0.02 -0.04 3.93 3.92 2wh2R1 LEU 28 H 0.07 0.52 -0.16 -0.55 8.37 8.25 2wh2R1 LEU 28 HA 0.07 -0.10 0.08 -0.75 4.35 3.66 2wh2R1 LEU 28 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 2wh2R1 LEU 28 HB3 0.06 0.03 0.05 -0.04 1.64 1.74 2wh2R1 LEU 28 HG 0.04 -0.10 -0.13 -0.04 1.64 1.40 2wh2R1 LEU 28 HD13 0.04 0.00 -0.29 -0.04 0.93 0.64 2wh2R1 LEU 28 HD23 0.05 -0.03 -0.22 -0.04 0.89 0.65 2wh2R1 LEU 29 H 0.04 0.53 -0.34 -0.55 8.37 8.05 2wh2R1 LEU 29 HA 0.02 0.06 0.33 -0.75 4.35 4.01 2wh2R1 LEU 29 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 2wh2R1 LEU 29 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.44 2wh2R1 LEU 29 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 2wh2R1 LEU 29 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2wh2R1 LEU 29 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.65 2wh2R1 THR 30 H -0.02 0.69 0.04 -0.55 8.28 8.44 2wh2R1 THR 30 HA -0.07 -0.10 0.35 -0.75 4.39 3.81 2wh2R1 THR 30 HB -0.16 0.08 0.19 -0.04 4.32 4.39 2wh2R1 THR 30 HG23 -0.51 -0.03 -0.14 -0.04 1.22 0.50 2wh2R1 HIS 31 H -0.07 0.41 -0.13 -0.55 8.41 8.08 2wh2R1 HIS 31 HA 0.01 -0.01 0.51 -0.75 4.63 4.39 2wh2R1 HIS 31 HB2 0.02 0.08 0.14 -0.04 3.26 3.45 2wh2R1 HIS 31 HB3 0.01 -0.09 0.21 -0.04 3.20 3.28 2wh2R1 HIS 31 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2wh2R1 HIS 31 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 2wh2R1 GLY 32 H 0.16 -0.05 0.16 -0.55 8.43 8.14 2wh2R1 GLY 32 HA2 0.07 0.28 0.60 -0.51 4.01 4.44 2wh2R1 GLY 32 HA3 0.06 -0.06 0.34 -0.51 4.01 3.85 2wh2R1 ARG 33 H 0.06 0.12 0.29 -0.55 8.46 8.38 2wh2R1 ARG 33 HA 0.04 0.31 1.06 -0.75 4.34 4.99 2wh2R1 ARG 33 HB2 0.01 -0.05 0.06 -0.04 1.90 1.89 2wh2R1 ARG 33 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2wh2R1 ARG 33 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.58 2wh2R1 ARG 33 HG3 0.03 -0.02 -0.02 -0.04 1.67 1.62 2wh2R1 ARG 33 HD2 0.04 -0.28 -0.31 -0.04 3.22 2.63 2wh2R1 ARG 33 HD3 0.03 0.01 -0.06 -0.04 3.22 3.15 2wh2R1 ILE 34 H 0.02 0.65 0.39 -0.55 8.25 8.77 2wh2R1 ILE 34 HA -0.00 0.16 0.91 -0.75 4.18 4.50 2wh2R1 ILE 34 HB 0.03 0.00 0.01 -0.04 1.89 1.90 2wh2R1 ILE 34 HG12 0.07 0.00 -0.56 -0.04 1.49 0.96 2wh2R1 ILE 34 HG13 0.07 -0.02 -0.21 -0.04 1.21 1.01 2wh2R1 ILE 34 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2wh2R1 ILE 34 HD13 0.09 0.06 -0.01 -0.04 0.88 0.98 2wh2R1 THR 35 H -0.01 0.22 0.18 -0.55 8.28 8.12 2wh2R1 THR 35 HA -0.00 0.35 1.15 -0.75 4.39 5.13 2wh2R1 THR 35 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 2wh2R1 THR 35 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 2wh2R1 THR 36 H -0.00 0.42 0.21 -0.55 8.28 8.36 2wh2R1 THR 36 HA 0.00 0.12 0.52 -0.75 4.39 4.28 2wh2R1 THR 36 HB 0.01 -0.15 0.11 -0.04 4.32 4.25 2wh2R1 THR 36 HG23 0.01 0.01 -0.32 -0.04 1.22 0.89 2wh2R1 THR 37 H 0.00 0.08 0.09 -0.55 8.28 7.91 2wh2R1 THR 37 HA -0.00 0.33 0.47 -0.75 4.39 4.44 2wh2R1 THR 37 HB -0.00 0.11 0.15 -0.04 4.32 4.53 2wh2R1 THR 37 HG23 -0.00 0.02 0.08 -0.04 1.22 1.28 2wh2R1 VAL 38 H -0.00 0.31 0.13 -0.55 8.24 8.12 2wh2R1 VAL 38 HA -0.01 0.10 0.31 -0.75 4.13 3.78 2wh2R1 VAL 38 HB -0.00 0.01 0.06 -0.04 2.12 2.14 2wh2R1 VAL 38 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.86 2wh2R1 VAL 38 HG23 -0.00 0.06 -0.07 -0.04 0.95 0.90 2wh2R1 PRO 39 HA -0.01 0.14 0.44 -0.51 4.44 4.50 2wh2R1 PRO 39 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 2wh2R1 PRO 39 HB3 0.00 0.08 -0.00 -0.04 2.02 2.06 2wh2R1 PRO 39 HG2 -0.00 0.09 0.04 -0.04 2.03 2.11 2wh2R1 PRO 39 HG3 -0.00 0.09 0.01 -0.04 2.03 2.09 2wh2R1 PRO 39 HD2 -0.00 0.03 0.07 -0.04 3.68 3.74 2wh2R1 PRO 39 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 2wh2R1 LYS 40 H 0.00 0.11 -0.22 -0.55 8.42 7.76 2wh2R1 LYS 40 HA 0.02 0.07 0.19 -0.75 4.32 3.84 2wh2R1 LYS 40 HB2 0.01 -0.08 0.05 -0.04 1.87 1.80 2wh2R1 LYS 40 HB3 0.00 0.05 -0.11 -0.04 1.79 1.69 2wh2R1 LYS 40 HG2 0.03 0.06 -0.00 -0.04 1.46 1.50 2wh2R1 LYS 40 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2wh2R1 LYS 40 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2wh2R1 LYS 40 HD3 0.03 0.04 -0.02 -0.04 1.68 1.68 2wh2R1 LYS 40 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2wh2R1 LYS 40 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 2wh2R1 ALA 41 H -0.01 0.06 -1.47 -0.55 8.40 6.44 2wh2R1 ALA 41 HA -0.02 0.08 0.57 -0.75 4.34 4.21 2wh2R1 ALA 41 HB3 -0.01 0.07 -0.07 -0.04 1.41 1.36 2wh2R1 LYS 42 H -0.02 0.73 0.22 -0.55 8.42 8.80 2wh2R1 LYS 42 HA -0.02 0.00 0.31 -0.75 4.32 3.85 2wh2R1 LYS 42 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.93 2wh2R1 LYS 42 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 2wh2R1 LYS 42 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 2wh2R1 LYS 42 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 2wh2R1 LYS 42 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 2wh2R1 LYS 42 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2wh2R1 LYS 42 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2wh2R1 LYS 42 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2wh2R1 GLU 43 H -0.06 0.07 -1.45 -0.55 8.60 6.61 2wh2R1 GLU 43 HA -0.07 0.13 0.82 -0.75 4.29 4.41 2wh2R1 GLU 43 HB2 -0.05 0.09 -0.17 -0.04 2.09 1.92 2wh2R1 GLU 43 HB3 -0.25 0.04 -0.13 -0.04 1.99 1.61 2wh2R1 GLU 43 HG2 0.10 0.00 -0.12 -0.04 2.34 2.28 2wh2R1 GLU 43 HG3 -0.14 -0.02 -0.05 -0.04 2.34 2.08 2wh2R1 LEU 44 H -0.12 0.31 0.05 -0.55 8.37 8.06 2wh2R1 LEU 44 HA -0.21 -0.01 0.35 -0.75 4.35 3.72 2wh2R1 LEU 44 HB2 -0.07 0.15 0.27 -0.04 1.64 1.95 2wh2R1 LEU 44 HB3 -0.02 0.01 0.01 -0.04 1.64 1.59 2wh2R1 LEU 44 HG 0.01 0.04 -0.07 -0.04 1.64 1.58 2wh2R1 LEU 44 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2wh2R1 LEU 44 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2wh2R1 ARG 45 H -0.04 0.35 -0.30 -0.55 8.46 7.92 2wh2R1 ARG 45 HA -0.00 0.02 0.20 -0.75 4.34 3.80 2wh2R1 ARG 45 HB2 -0.02 0.00 -0.08 -0.04 1.90 1.76 2wh2R1 ARG 45 HB3 -0.02 0.03 -0.07 -0.04 1.80 1.70 2wh2R1 ARG 45 HG2 -0.03 -0.03 -0.46 -0.04 1.67 1.10 2wh2R1 ARG 45 HG3 -0.03 -0.31 -0.21 -0.04 1.67 1.08 2wh2R1 ARG 45 HD2 -0.02 0.31 0.11 -0.04 3.22 3.57 2wh2R1 ARG 45 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 2wh2R1 GLY 46 H -0.02 0.20 -0.17 -0.55 8.43 7.90 2wh2R1 GLY 46 HA2 0.01 -0.04 0.32 -0.51 4.01 3.78 2wh2R1 GLY 46 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 2wh2R1 PHE 47 H 0.09 0.32 -0.30 -0.55 8.34 7.90 2wh2R1 PHE 47 HA 0.00 -0.02 0.36 -0.75 4.62 4.21 2wh2R1 PHE 47 HB2 -0.22 0.01 0.08 -0.04 3.15 2.97 2wh2R1 PHE 47 HB3 -0.12 0.06 0.19 -0.04 3.06 3.15 2wh2R1 PHE 47 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 2wh2R1 PHE 47 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 2wh2R1 PHE 47 HZ 0.09 -0.02 -0.11 -0.04 7.32 7.25 2wh2R1 VAL 48 H 0.16 0.52 0.05 -0.55 8.24 8.42 2wh2R1 VAL 48 HA -0.07 -0.02 0.36 -0.75 4.13 3.64 2wh2R1 VAL 48 HB 0.05 0.11 0.05 -0.04 2.12 2.28 2wh2R1 VAL 48 HG13 0.00 0.00 -0.27 -0.04 0.97 0.67 2wh2R1 VAL 48 HG23 0.09 -0.00 -0.02 -0.04 0.95 0.97 2wh2R1 ASP 49 H 0.03 0.53 -0.14 -0.55 8.40 8.28 2wh2R1 ASP 49 HA 0.14 -0.03 0.30 -0.75 4.63 4.29 2wh2R1 ASP 49 HB2 0.05 0.23 0.10 -0.04 2.71 3.04 2wh2R1 ASP 49 HB3 0.11 -0.06 -0.01 -0.04 2.70 2.70 2wh2R1 HIS 50 H 0.08 0.47 -0.17 -0.55 8.41 8.26 2wh2R1 HIS 50 HA -0.02 -0.06 0.39 -0.75 4.63 4.19 2wh2R1 HIS 50 HB2 -0.07 -0.01 0.14 -0.04 3.26 3.29 2wh2R1 HIS 50 HB3 -0.17 0.25 0.18 -0.04 3.20 3.41 2wh2R1 HIS 50 HD2 -0.18 0.02 -0.09 -0.04 6.97 6.67 2wh2R1 HIS 50 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 2wh2R1 LEU 51 H -0.17 0.45 -0.04 -0.55 8.37 8.06 2wh2R1 LEU 51 HA -0.33 -0.04 0.41 -0.75 4.35 3.63 2wh2R1 LEU 51 HB2 -0.18 0.14 0.12 -0.04 1.64 1.68 2wh2R1 LEU 51 HB3 -0.20 -0.05 0.06 -0.04 1.64 1.41 2wh2R1 LEU 51 HG -0.28 -0.06 0.05 -0.04 1.64 1.31 2wh2R1 LEU 51 HD13 -0.65 0.05 -0.02 -0.04 0.93 0.28 2wh2R1 LEU 51 HD23 -0.14 -0.02 0.04 -0.04 0.89 0.73 2wh2R1 ILE 52 H -0.14 0.51 -0.26 -0.55 8.25 7.82 2wh2R1 ILE 52 HA -0.25 0.05 0.45 -0.75 4.18 3.68 2wh2R1 ILE 52 HB -0.17 0.16 0.24 -0.04 1.89 2.07 2wh2R1 ILE 52 HG12 -0.10 0.02 -0.16 -0.04 1.49 1.20 2wh2R1 ILE 52 HG13 -0.14 0.00 -0.09 -0.04 1.21 0.94 2wh2R1 ILE 52 HG23 -0.83 -0.00 -0.15 -0.04 0.93 -0.09 2wh2R1 ILE 52 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.64 2wh2R1 HIS 53 H -0.07 0.60 0.16 -0.55 8.41 8.54 2wh2R1 HIS 53 HA -0.23 0.05 0.36 -0.75 4.63 4.06 2wh2R1 HIS 53 HB2 0.20 -0.04 0.12 -0.04 3.26 3.50 2wh2R1 HIS 53 HB3 -0.01 0.06 0.07 -0.04 3.20 3.28 2wh2R1 HIS 53 HD2 -0.01 0.01 -0.17 -0.04 6.97 6.76 2wh2R1 HIS 53 HE1 0.08 -0.00 0.02 -0.04 7.75 7.80 2wh2R1 LEU 54 H -0.22 0.43 -0.66 -0.55 8.37 7.38 2wh2R1 LEU 54 HA -0.05 -0.03 0.58 -0.75 4.35 4.10 2wh2R1 LEU 54 HB2 -0.53 0.12 0.07 -0.04 1.64 1.26 2wh2R1 LEU 54 HB3 -0.31 0.12 0.09 -0.04 1.64 1.50 2wh2R1 LEU 54 HG -0.07 -0.05 0.01 -0.04 1.64 1.49 2wh2R1 LEU 54 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.84 2wh2R1 LEU 54 HD23 -0.18 -0.03 -0.02 -0.04 0.89 0.62 2wh2R1 ALA 55 H -0.35 0.49 -0.03 -0.55 8.40 7.96 2wh2R1 ALA 55 HA -1.19 -0.01 0.49 -0.75 4.34 2.87 2wh2R1 ALA 55 HB3 -0.83 -0.03 0.15 -0.04 1.41 0.66 2wh2R1 LYS 56 H -0.23 0.03 -0.71 -0.55 8.42 6.96 2wh2R1 LYS 56 HA -0.15 0.00 0.35 -0.75 4.32 3.77 2wh2R1 LYS 56 HB2 -0.37 -0.13 0.09 -0.04 1.87 1.42 2wh2R1 LYS 56 HB3 -0.33 0.17 0.16 -0.04 1.79 1.75 2wh2R1 LYS 56 HG2 -0.38 -0.06 0.04 -0.04 1.46 1.02 2wh2R1 LYS 56 HG3 -0.16 -0.07 -0.08 -0.04 1.46 1.11 2wh2R1 LYS 56 HD2 -0.08 -0.00 -0.04 -0.04 1.69 1.52 2wh2R1 LYS 56 HD3 -0.16 0.03 -0.08 -0.04 1.68 1.44 2wh2R1 LYS 56 HE2 -0.19 0.02 -0.14 -0.04 2.99 2.64 2wh2R1 LYS 56 HE3 -0.54 -0.14 -0.08 -0.04 2.99 2.19 2wh2R1 ARG 57 H -0.04 0.19 -0.18 -0.55 8.46 7.87 2wh2R1 ARG 57 HA 0.02 -0.00 0.45 -0.75 4.34 4.06 2wh2R1 ARG 57 HB2 0.10 0.03 -0.02 -0.04 1.90 1.96 2wh2R1 ARG 57 HB3 0.05 -0.17 0.16 -0.04 1.80 1.80 2wh2R1 ARG 57 HG2 0.00 -0.00 0.08 -0.04 1.67 1.71 2wh2R1 ARG 57 HG3 0.02 0.22 0.19 -0.04 1.67 2.06 2wh2R1 ARG 57 HD2 0.07 -0.06 0.06 -0.04 3.22 3.25 2wh2R1 ARG 57 HD3 0.11 0.02 0.06 -0.04 3.22 3.37 2wh2R1 GLY 58 H 0.05 -0.12 0.18 -0.55 8.43 7.99 2wh2R1 GLY 58 HA2 0.13 0.39 0.91 -0.51 4.01 4.93 2wh2R1 GLY 58 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 2wh2R1 ASP 59 H 0.03 -0.06 0.14 -0.55 8.40 7.96 2wh2R1 ASP 59 HA -0.02 0.02 0.40 -0.75 4.63 4.28 2wh2R1 ASP 59 HB2 0.09 -0.22 0.06 -0.04 2.71 2.60 2wh2R1 ASP 59 HB3 0.04 0.10 0.17 -0.04 2.70 2.97 2wh2R1 LEU 60 H -0.02 0.14 0.18 -0.55 8.37 8.12 2wh2R1 LEU 60 HA -0.11 0.17 0.47 -0.75 4.35 4.13 2wh2R1 LEU 60 HB2 -0.05 0.05 0.14 -0.04 1.64 1.74 2wh2R1 LEU 60 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.66 2wh2R1 LEU 60 HG -0.03 0.01 0.12 -0.04 1.64 1.70 2wh2R1 LEU 60 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2wh2R1 LEU 60 HD23 0.03 0.00 -0.22 -0.04 0.89 0.65 2wh2R1 HIS 61 H 0.12 -0.04 -0.41 -0.55 8.41 7.53 2wh2R1 HIS 61 HA 0.01 0.10 0.38 -0.75 4.63 4.37 2wh2R1 HIS 61 HB2 0.01 -0.00 0.07 -0.04 3.26 3.30 2wh2R1 HIS 61 HB3 0.02 -0.10 0.09 -0.04 3.20 3.17 2wh2R1 HIS 61 HD2 0.04 0.01 -0.07 -0.04 6.97 6.90 2wh2R1 HIS 61 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 2wh2R1 ALA 62 H 0.14 0.05 -0.11 -0.55 8.40 7.92 2wh2R1 ALA 62 HA -0.05 -0.02 0.26 -0.75 4.34 3.78 2wh2R1 ALA 62 HB3 0.16 0.07 -0.05 -0.04 1.41 1.54 2wh2R1 ARG 63 H 0.06 0.32 -0.71 -0.55 8.46 7.57 2wh2R1 ARG 63 HA 0.56 0.06 0.41 -0.75 4.34 4.62 2wh2R1 ARG 63 HB2 -0.31 0.18 0.10 -0.04 1.90 1.82 2wh2R1 ARG 63 HB3 -0.06 0.08 0.18 -0.04 1.80 1.96 2wh2R1 ARG 63 HG2 0.04 -0.05 -0.12 -0.04 1.67 1.50 2wh2R1 ARG 63 HG3 -0.13 0.03 0.01 -0.04 1.67 1.54 2wh2R1 ARG 63 HD2 -0.25 0.02 0.02 -0.04 3.22 2.97 2wh2R1 ARG 63 HD3 -0.08 -0.03 0.00 -0.04 3.22 3.07 2wh2R1 ARG 64 H -0.01 0.55 0.10 -0.55 8.46 8.56 2wh2R1 ARG 64 HA 0.01 0.00 0.32 -0.75 4.34 3.92 2wh2R1 ARG 64 HB2 -0.03 0.09 0.13 -0.04 1.90 2.05 2wh2R1 ARG 64 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.79 2wh2R1 ARG 64 HG2 0.00 -0.04 0.06 -0.04 1.67 1.66 2wh2R1 ARG 64 HG3 -0.00 0.13 0.15 -0.04 1.67 1.90 2wh2R1 ARG 64 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.19 2wh2R1 ARG 64 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2wh2R1 LEU 65 H -0.05 0.26 -1.06 -0.55 8.37 6.98 2wh2R1 LEU 65 HA -0.05 0.08 0.63 -0.75 4.35 4.26 2wh2R1 LEU 65 HB2 -0.10 0.20 0.11 -0.04 1.64 1.81 2wh2R1 LEU 65 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 2wh2R1 LEU 65 HG -0.11 -0.02 -0.06 -0.04 1.64 1.41 2wh2R1 LEU 65 HD13 -0.49 0.05 -0.33 -0.04 0.93 0.12 2wh2R1 LEU 65 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.57 2wh2R1 VAL 66 H -0.01 0.70 0.23 -0.55 8.24 8.61 2wh2R1 VAL 66 HA -0.08 -0.05 0.44 -0.75 4.13 3.69 2wh2R1 VAL 66 HB 0.01 0.09 0.16 -0.04 2.12 2.34 2wh2R1 VAL 66 HG13 -0.13 -0.03 0.05 -0.04 0.97 0.82 2wh2R1 VAL 66 HG23 -0.22 0.07 0.11 -0.04 0.95 0.86 2wh2R1 LEU 67 H 0.02 0.42 -0.61 -0.55 8.37 7.66 2wh2R1 LEU 67 HA 0.03 0.17 0.36 -0.75 4.35 4.16 2wh2R1 LEU 67 HB2 0.04 0.19 -0.07 -0.04 1.64 1.77 2wh2R1 LEU 67 HB3 0.02 0.06 -0.11 -0.04 1.64 1.56 2wh2R1 LEU 67 HG 0.02 0.00 -0.05 -0.04 1.64 1.58 2wh2R1 LEU 67 HD13 0.04 0.01 -0.14 -0.04 0.93 0.79 2wh2R1 LEU 67 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.74 2wh2R1 ARG 68 H 0.01 0.57 -0.42 -0.55 8.46 8.06 2wh2R1 ARG 68 HA 0.02 0.02 0.46 -0.75 4.34 4.09 2wh2R1 ARG 68 HB2 0.02 0.10 0.12 -0.04 1.90 2.10 2wh2R1 ARG 68 HB3 0.03 -0.12 0.03 -0.04 1.80 1.71 2wh2R1 ARG 68 HG2 0.01 -0.08 0.06 -0.04 1.67 1.63 2wh2R1 ARG 68 HG3 -0.00 0.40 0.32 -0.04 1.67 2.35 2wh2R1 ARG 68 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 2wh2R1 ARG 68 HD3 0.02 -0.07 0.02 -0.04 3.22 3.14 2wh2R1 ASP 69 H 0.03 0.24 -0.33 -0.55 8.40 7.79 2wh2R1 ASP 69 HA 0.10 0.07 0.64 -0.75 4.63 4.68 2wh2R1 ASP 69 HB2 0.03 0.09 0.16 -0.04 2.71 2.96 2wh2R1 ASP 69 HB3 0.16 -0.06 0.02 -0.04 2.70 2.78 2wh2R1 LEU 70 H 0.04 0.27 0.12 -0.55 8.37 8.25 2wh2R1 LEU 70 HA 0.05 -0.06 0.46 -0.75 4.35 4.04 2wh2R1 LEU 70 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 2wh2R1 LEU 70 HB3 0.02 -0.09 0.04 -0.04 1.64 1.57 2wh2R1 LEU 70 HG 0.01 0.02 0.16 -0.04 1.64 1.79 2wh2R1 LEU 70 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 2wh2R1 LEU 70 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2wh2R1 GLN 71 H 0.03 0.05 0.18 -0.55 8.47 8.18 2wh2R1 GLN 71 HA 0.02 0.40 0.54 -0.75 4.36 4.57 2wh2R1 GLN 71 HB2 0.02 0.09 0.09 -0.04 2.15 2.32 2wh2R1 GLN 71 HB3 0.02 -0.10 0.02 -0.04 2.02 1.91 2wh2R1 GLN 71 HG2 0.01 -0.08 0.04 -0.04 2.40 2.33 2wh2R1 GLN 71 HG3 0.01 -0.07 0.13 -0.04 2.39 2.42 2wh2R1 GLN 71 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2wh2R1 GLN 71 HE22 0.01 -0.11 0.03 -0.04 7.69 7.58 2wh2R1 ASP 72 H 0.02 0.04 -0.24 -0.55 8.40 7.68 2wh2R1 ASP 72 HA 0.01 0.11 0.63 -0.75 4.63 4.62 2wh2R1 ASP 72 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 2wh2R1 ASP 72 HB3 0.01 0.01 0.07 -0.04 2.70 2.74 2wh2R1 VAL 73 H 0.01 0.23 0.23 -0.55 8.24 8.16 2wh2R1 VAL 73 HA 0.02 0.17 0.40 -0.75 4.13 3.97 2wh2R1 VAL 73 HB 0.01 -0.04 0.10 -0.04 2.12 2.14 2wh2R1 VAL 73 HG13 0.01 0.02 0.00 -0.04 0.97 0.96 2wh2R1 VAL 73 HG23 0.01 0.03 0.13 -0.04 0.95 1.08 2wh2R1 LYS 74 H 0.01 0.12 -0.01 -0.55 8.42 7.97 2wh2R1 LYS 74 HA 0.01 0.11 0.39 -0.75 4.32 4.07 2wh2R1 LYS 74 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2wh2R1 LYS 74 HB3 0.00 0.00 -0.00 -0.04 1.79 1.75 2wh2R1 LYS 74 HG2 -0.00 0.04 0.01 -0.04 1.46 1.48 2wh2R1 LYS 74 HG3 0.00 0.01 0.13 -0.04 1.46 1.57 2wh2R1 LYS 74 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 2wh2R1 LYS 74 HD3 0.00 -0.01 0.03 -0.04 1.68 1.65 2wh2R1 LYS 74 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2wh2R1 LYS 74 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2wh2R1 LEU 75 H 0.01 0.11 -1.02 -0.55 8.37 6.93 2wh2R1 LEU 75 HA 0.00 0.19 0.69 -0.75 4.35 4.47 2wh2R1 LEU 75 HB2 0.00 -0.13 -0.05 -0.04 1.64 1.42 2wh2R1 LEU 75 HB3 0.01 0.13 -0.03 -0.04 1.64 1.71 2wh2R1 LEU 75 HG -0.01 -0.06 -0.03 -0.04 1.64 1.51 2wh2R1 LEU 75 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.74 2wh2R1 LEU 75 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2wh2R1 VAL 76 H 0.03 0.41 -0.01 -0.55 8.24 8.12 2wh2R1 VAL 76 HA 0.04 0.04 0.30 -0.75 4.13 3.76 2wh2R1 VAL 76 HB 0.06 0.10 0.11 -0.04 2.12 2.35 2wh2R1 VAL 76 HG13 0.07 0.14 -0.01 -0.04 0.97 1.13 2wh2R1 VAL 76 HG23 0.20 -0.01 -0.02 -0.04 0.95 1.08 2wh2R1 ARG 77 H 0.04 0.21 -0.42 -0.55 8.46 7.74 2wh2R1 ARG 77 HA 0.09 -0.00 0.31 -0.75 4.34 3.98 2wh2R1 ARG 77 HB2 0.02 0.00 0.03 -0.04 1.90 1.91 2wh2R1 ARG 77 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 2wh2R1 ARG 77 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 2wh2R1 ARG 77 HG3 0.02 0.07 0.03 -0.04 1.67 1.74 2wh2R1 ARG 77 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 2wh2R1 ARG 77 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2wh2R1 LYS 78 H 0.02 0.15 -0.16 -0.55 8.42 7.87 2wh2R1 LYS 78 HA 0.01 0.02 0.24 -0.75 4.32 3.83 2wh2R1 LYS 78 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 2wh2R1 LYS 78 HB3 -0.00 0.12 -0.01 -0.04 1.79 1.86 2wh2R1 LYS 78 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.39 2wh2R1 LYS 78 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.41 2wh2R1 LYS 78 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 2wh2R1 LYS 78 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 2wh2R1 LYS 78 HE2 -0.01 -0.14 0.06 -0.04 2.99 2.86 2wh2R1 LYS 78 HE3 -0.02 0.05 0.12 -0.04 2.99 3.10 2wh2R1 LEU 79 H 0.01 0.23 -0.91 -0.55 8.37 7.16 2wh2R1 LEU 79 HA -0.04 -0.03 0.40 -0.75 4.35 3.93 2wh2R1 LEU 79 HB2 -0.05 -0.00 0.06 -0.04 1.64 1.60 2wh2R1 LEU 79 HB3 -0.13 -0.05 0.27 -0.04 1.64 1.69 2wh2R1 LEU 79 HG -0.11 -0.05 -0.07 -0.04 1.64 1.38 2wh2R1 LEU 79 HD13 -0.29 -0.01 -0.02 -0.04 0.93 0.57 2wh2R1 LEU 79 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.46 2wh2R1 PHE 80 H 0.06 0.36 0.22 -0.55 8.34 8.43 2wh2R1 PHE 80 HA -0.04 0.12 0.47 -0.75 4.62 4.41 2wh2R1 PHE 80 HB2 -0.03 0.03 0.22 -0.04 3.15 3.33 2wh2R1 PHE 80 HB3 -0.03 -0.05 0.05 -0.04 3.06 2.98 2wh2R1 PHE 80 HD2 -0.04 0.07 0.10 -0.04 7.28 7.38 2wh2R1 PHE 80 HE2 -0.04 0.13 0.04 -0.04 7.38 7.46 2wh2R1 PHE 80 HZ -0.05 -0.16 -0.43 -0.04 7.32 6.64 2wh2R1 ASP 81 H 0.14 0.26 -0.09 -0.55 8.40 8.15 2wh2R1 ASP 81 HA 0.05 0.14 0.90 -0.75 4.63 4.96 2wh2R1 ASP 81 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 2wh2R1 ASP 81 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 2wh2R1 GLU 82 H -0.00 0.23 -0.06 -0.55 8.60 8.22 2wh2R1 GLU 82 HA -0.02 -0.09 0.34 -0.75 4.29 3.76 2wh2R1 GLU 82 HB2 -0.00 0.36 0.60 -0.04 2.09 3.01 2wh2R1 GLU 82 HB3 -0.00 0.40 0.07 -0.04 1.99 2.41 2wh2R1 GLU 82 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.17 2wh2R1 GLU 82 HG3 -0.02 -0.10 0.09 -0.04 2.34 2.27 2wh2R1 ILE 83 H -0.02 0.67 0.26 -0.55 8.25 8.62 2wh2R1 ILE 83 HA -0.05 0.08 0.73 -0.75 4.18 4.18 2wh2R1 ILE 83 HB -0.02 -0.00 0.21 -0.04 1.89 2.04 2wh2R1 ILE 83 HG12 -0.01 0.36 0.01 -0.04 1.49 1.82 2wh2R1 ILE 83 HG13 0.00 -0.06 -0.11 -0.04 1.21 0.99 2wh2R1 ILE 83 HG23 0.08 -0.03 -0.09 -0.04 0.93 0.85 2wh2R1 ILE 83 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 2wh2R1 ALA 84 H -0.04 0.74 0.19 -0.55 8.40 8.74 2wh2R1 ALA 84 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 2wh2R1 ALA 84 HB3 -0.11 0.07 -0.03 -0.04 1.41 1.30 2wh2R1 PRO 85 HA -0.04 0.05 0.45 -0.51 4.44 4.39 2wh2R1 PRO 85 HB2 -0.06 0.09 -0.01 -0.04 2.28 2.26 2wh2R1 PRO 85 HB3 -0.03 -0.02 0.07 -0.04 2.02 1.99 2wh2R1 PRO 85 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.03 2wh2R1 PRO 85 HG3 -0.00 0.12 0.16 -0.04 2.03 2.28 2wh2R1 PRO 85 HD2 -0.05 -0.02 -0.50 -0.04 3.68 3.07 2wh2R1 PRO 85 HD3 -0.01 0.69 0.28 -0.04 3.65 4.57 2wh2R1 ARG 86 H -0.20 0.33 -0.46 -0.55 8.46 7.57 2wh2R1 ARG 86 HA -0.19 -0.04 0.31 -0.75 4.34 3.67 2wh2R1 ARG 86 HB2 -0.73 0.25 0.05 -0.04 1.90 1.42 2wh2R1 ARG 86 HB3 -0.46 -0.07 0.16 -0.04 1.80 1.39 2wh2R1 ARG 86 HG2 -0.15 -0.13 0.04 -0.04 1.67 1.39 2wh2R1 ARG 86 HG3 -0.19 0.30 0.15 -0.04 1.67 1.89 2wh2R1 ARG 86 HD2 -0.14 -0.10 0.06 -0.04 3.22 3.01 2wh2R1 ARG 86 HD3 -0.10 -0.03 0.06 -0.04 3.22 3.11 2wh2R1 TYR 87 H -0.09 0.46 -0.87 -0.55 8.29 7.23 2wh2R1 TYR 87 HA 0.05 0.11 0.76 -0.75 4.56 4.73 2wh2R1 TYR 87 HB2 -0.20 0.13 -0.02 -0.04 3.06 2.93 2wh2R1 TYR 87 HB3 0.11 -0.12 0.10 -0.04 2.98 3.03 2wh2R1 TYR 87 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.01 2wh2R1 TYR 87 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 2wh2R1 ARG 88 H -0.00 0.58 0.11 -0.55 8.46 8.60 2wh2R1 ARG 88 HA -0.00 0.08 0.42 -0.75 4.34 4.08 2wh2R1 ARG 88 HB2 -0.01 0.18 0.27 -0.04 1.90 2.29 2wh2R1 ARG 88 HB3 0.00 -0.10 0.13 -0.04 1.80 1.79 2wh2R1 ARG 88 HG2 -0.01 0.01 0.07 -0.04 1.67 1.71 2wh2R1 ARG 88 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.68 2wh2R1 ARG 88 HD2 0.01 -0.00 -0.20 -0.04 3.22 2.98 2wh2R1 ARG 88 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 2wh2R1 ASP 89 H 0.05 0.10 -0.25 -0.55 8.40 7.75 2wh2R1 ASP 89 HA 0.05 0.18 0.74 -0.75 4.63 4.84 2wh2R1 ASP 89 HB2 0.03 0.00 0.08 -0.04 2.71 2.79 2wh2R1 ASP 89 HB3 0.03 -0.02 0.17 -0.04 2.70 2.84 2wh2R1 ARG 90 H 0.15 0.63 -0.42 -0.55 8.46 8.27 2wh2R1 ARG 90 HA 0.09 0.10 0.91 -0.75 4.34 4.69 2wh2R1 ARG 90 HB2 0.29 -0.05 -0.09 -0.04 1.90 2.00 2wh2R1 ARG 90 HB3 0.44 -0.02 0.02 -0.04 1.80 2.20 2wh2R1 ARG 90 HG2 0.03 0.09 -0.12 -0.04 1.67 1.63 2wh2R1 ARG 90 HG3 0.11 -0.03 -0.01 -0.04 1.67 1.70 2wh2R1 ARG 90 HD2 0.58 0.03 -0.05 -0.04 3.22 3.73 2wh2R1 ARG 90 HD3 0.09 0.03 -0.18 -0.04 3.22 3.12 2wh2R1 GLN 91 H 0.03 0.16 0.04 -0.55 8.47 8.15 2wh2R1 GLN 91 HA 0.08 0.14 0.68 -0.75 4.36 4.50 2wh2R1 GLN 91 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 2wh2R1 GLN 91 HB3 -0.01 -0.00 0.23 -0.04 2.02 2.19 2wh2R1 GLN 91 HG2 0.02 -0.02 0.00 -0.04 2.40 2.37 2wh2R1 GLN 91 HG3 0.05 0.02 0.01 -0.04 2.39 2.43 2wh2R1 GLN 91 HE21 0.02 -0.02 0.00 -0.04 6.97 6.92 2wh2R1 GLN 91 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2wh2R1 GLY 92 H -0.08 0.38 -0.13 -0.55 8.43 8.06 2wh2R1 GLY 92 HA2 -1.00 -0.02 0.29 -0.51 4.01 2.77 2wh2R1 GLY 92 HA3 -0.28 0.07 0.47 -0.51 4.01 3.75 2wh2R1 GLY 93 H -0.40 0.07 0.14 -0.55 8.43 7.69 2wh2R1 GLY 93 HA2 -0.20 -0.01 0.37 -0.51 4.01 3.66 2wh2R1 GLY 93 HA3 -0.21 0.13 0.44 -0.51 4.01 3.85 2wh2R1 TYR 94 H -0.48 0.01 -0.08 -0.55 8.29 7.20 2wh2R1 TYR 94 HA -0.41 0.23 0.41 -0.75 4.56 4.04 2wh2R1 TYR 94 HB2 -0.29 -0.06 0.01 -0.04 3.06 2.68 2wh2R1 TYR 94 HB3 -0.91 0.11 0.10 -0.04 2.98 2.24 2wh2R1 TYR 94 HD2 -0.30 0.02 -0.03 -0.04 7.15 6.80 2wh2R1 TYR 94 HE2 0.06 0.11 0.01 -0.04 6.85 6.99 2wh2R1 THR 95 H -0.09 0.14 -0.59 -0.55 8.28 7.19 2wh2R1 THR 95 HA -0.01 -0.13 0.84 -0.75 4.39 4.34 2wh2R1 THR 95 HB -0.00 0.05 -0.31 -0.04 4.32 4.02 2wh2R1 THR 95 HG23 -0.01 -0.04 -0.13 -0.04 1.22 0.99 2wh2R1 ARG 96 H 0.01 0.63 0.28 -0.55 8.46 8.83 2wh2R1 ARG 96 HA -0.01 0.20 0.97 -0.75 4.34 4.75 2wh2R1 ARG 96 HB2 0.01 0.03 -0.13 -0.04 1.90 1.78 2wh2R1 ARG 96 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.68 2wh2R1 ARG 96 HG2 0.00 -0.05 -0.10 -0.04 1.67 1.48 2wh2R1 ARG 96 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 2wh2R1 ARG 96 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 2wh2R1 ARG 96 HD3 0.00 0.00 -0.06 -0.04 3.22 3.13 2wh2R1 VAL 97 H -0.01 0.20 0.11 -0.55 8.24 7.99 2wh2R1 VAL 97 HA -0.00 0.60 1.05 -0.75 4.13 5.02 2wh2R1 VAL 97 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2wh2R1 VAL 97 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 2wh2R1 VAL 97 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 2wh2R1 LEU 98 H 0.00 0.45 0.25 -0.55 8.37 8.53 2wh2R1 LEU 98 HA -0.00 0.15 0.99 -0.75 4.35 4.74 2wh2R1 LEU 98 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 2wh2R1 LEU 98 HB3 0.00 0.11 -0.04 -0.04 1.64 1.67 2wh2R1 LEU 98 HG 0.00 -0.09 -0.19 -0.04 1.64 1.32 2wh2R1 LEU 98 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2wh2R1 LEU 98 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2wh2R1 LYS 99 H -0.00 0.15 0.19 -0.55 8.42 8.21 2wh2R1 LYS 99 HA -0.00 0.02 0.67 -0.75 4.32 4.26 2wh2R1 LYS 99 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 2wh2R1 LYS 99 HB3 -0.00 0.05 0.12 -0.04 1.79 1.92 2wh2R1 LYS 99 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2wh2R1 LYS 99 HG3 -0.00 -0.01 0.15 -0.04 1.46 1.56 2wh2R1 LYS 99 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2wh2R1 LYS 99 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2wh2R1 LYS 99 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2wh2R1 LYS 99 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2wh2R1 LEU 100 H -0.00 0.37 0.29 -0.55 8.37 8.47 2wh2R1 LEU 100 HA -0.00 0.11 0.70 -0.75 4.35 4.40 2wh2R1 LEU 100 HB2 -0.00 0.10 -0.08 -0.04 1.64 1.61 2wh2R1 LEU 100 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.70 2wh2R1 LEU 100 HG -0.00 -0.08 -0.26 -0.04 1.64 1.26 2wh2R1 LEU 100 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 2wh2R1 LEU 100 HD23 -0.00 -0.01 -0.27 -0.04 0.89 0.56 2wh2R1 ALA 101 H -0.00 0.12 0.17 -0.55 8.40 8.14 2wh2R1 ALA 101 HA -0.00 0.12 0.71 -0.75 4.34 4.41 2wh2R1 ALA 101 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2wh2R1 GLU 102 H -0.00 0.07 0.06 -0.55 8.60 8.18 2wh2R1 GLU 102 HA -0.00 -0.06 0.40 -0.75 4.29 3.87 2wh2R1 GLU 102 HB2 -0.00 0.28 0.02 -0.04 2.09 2.34 2wh2R1 GLU 102 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2wh2R1 GLU 102 HG2 -0.00 0.00 0.00 -0.04 2.34 2.31 2wh2R1 GLU 102 HG3 -0.00 -0.10 -0.18 -0.04 2.34 2.01 2wh2R1 ARG 103 H -0.00 0.07 0.03 -0.55 8.46 8.00 2wh2R1 ARG 103 HA -0.00 0.17 0.69 -0.75 4.34 4.45 2wh2R1 ARG 103 HB2 -0.00 0.04 -0.90 -0.04 1.90 1.00 2wh2R1 ARG 103 HB3 -0.00 -0.00 -0.24 -0.04 1.80 1.51 2wh2R1 ARG 103 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.50 2wh2R1 ARG 103 HG3 -0.00 -0.02 -0.44 -0.04 1.67 1.16 2wh2R1 ARG 103 HD2 -0.00 0.00 -0.13 -0.04 3.22 3.05 2wh2R1 ARG 103 HD3 -0.00 0.10 -0.85 -0.04 3.22 2.42 2wh2R1 ARG 104 H -0.00 0.50 0.06 -0.55 8.46 8.47 2wh2R1 ARG 104 HA -0.00 0.09 0.36 -0.75 4.34 4.04 2wh2R1 ARG 104 HB2 -0.00 0.14 0.12 -0.04 1.90 2.12 2wh2R1 ARG 104 HB3 -0.00 -0.16 0.07 -0.04 1.80 1.66 2wh2R1 ARG 104 HG2 -0.00 -0.01 -0.14 -0.04 1.67 1.47 2wh2R1 ARG 104 HG3 -0.00 0.04 -0.04 -0.04 1.67 1.62 2wh2R1 ARG 104 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.17 2wh2R1 ARG 104 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 2wh2R1 ARG 105 H -0.00 0.26 0.20 -0.55 8.46 8.36 2wh2R1 ARG 105 HA -0.00 -0.07 0.71 -0.75 4.34 4.22 2wh2R1 ARG 105 HB2 -0.00 0.03 0.25 -0.04 1.90 2.14 2wh2R1 ARG 105 HB3 -0.00 0.01 0.09 -0.04 1.80 1.86 2wh2R1 ARG 105 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 2wh2R1 ARG 105 HG3 -0.00 0.31 0.07 -0.04 1.67 2.01 2wh2R1 ARG 105 HD2 -0.00 -0.00 0.07 -0.04 3.22 3.25 2wh2R1 ARG 105 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2wh2R1 GLY 106 H -0.00 -0.88 0.37 -0.55 8.43 7.37 2wh2R1 GLY 106 HA2 -0.00 0.09 0.33 -0.51 4.01 3.92 2wh2R1 GLY 106 HA3 -0.00 0.13 0.38 -0.51 4.01 4.00 2wh2R1 ASP 107 H -0.00 -0.90 0.40 -0.55 8.40 7.35 2wh2R1 ASP 107 HA -0.00 0.11 0.33 -0.75 4.63 4.31 2wh2R1 ASP 107 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 2wh2R1 ASP 107 HB3 -0.00 0.27 0.03 -0.04 2.70 2.96 2wh2R1 GLY 108 H -0.00 -0.57 0.37 -0.55 8.43 7.67 2wh2R1 GLY 108 HA2 -0.00 0.06 0.27 -0.51 4.01 3.82 2wh2R1 GLY 108 HA3 -0.00 0.03 0.37 -0.51 4.01 3.90 2wh2R1 ALA 109 H -0.00 0.25 -0.08 -0.55 8.40 8.02 2wh2R1 ALA 109 HA -0.00 0.27 0.99 -0.75 4.34 4.84 2wh2R1 ALA 109 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.37 2wh2R1 PRO 110 HA -0.00 -0.04 0.38 -0.51 4.44 4.27 2wh2R1 PRO 110 HB2 -0.00 0.10 0.00 -0.04 2.28 2.34 2wh2R1 PRO 110 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2wh2R1 PRO 110 HG2 -0.00 -0.09 0.14 -0.04 2.03 2.04 2wh2R1 PRO 110 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 2wh2R1 PRO 110 HD2 -0.00 0.12 0.30 -0.04 3.68 4.06 2wh2R1 PRO 110 HD3 -0.00 0.20 0.16 -0.04 3.65 3.96 2wh2R1 LEU 111 H -0.00 0.20 0.14 -0.55 8.37 8.16 2wh2R1 LEU 111 HA -0.00 0.15 0.83 -0.75 4.35 4.57 2wh2R1 LEU 111 HB2 -0.00 0.09 0.05 -0.04 1.64 1.74 2wh2R1 LEU 111 HB3 -0.00 0.06 0.09 -0.04 1.64 1.75 2wh2R1 LEU 111 HG -0.00 -0.13 -0.01 -0.04 1.64 1.46 2wh2R1 LEU 111 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 2wh2R1 LEU 111 HD23 -0.00 0.01 -0.22 -0.04 0.89 0.63 2wh2R1 ALA 112 H -0.00 0.59 0.32 -0.55 8.40 8.76 2wh2R1 ALA 112 HA -0.00 0.01 0.86 -0.75 4.34 4.46 2wh2R1 ALA 112 HB3 -0.00 0.00 -0.18 -0.04 1.41 1.19 2wh2R1 LEU 113 H -0.00 0.52 0.24 -0.55 8.37 8.59 2wh2R1 LEU 113 HA 0.00 0.31 1.15 -0.75 4.35 5.06 2wh2R1 LEU 113 HB2 0.00 0.00 -0.07 -0.04 1.64 1.53 2wh2R1 LEU 113 HB3 0.00 -0.06 0.18 -0.04 1.64 1.72 2wh2R1 LEU 113 HG 0.01 -0.06 -0.35 -0.04 1.64 1.19 2wh2R1 LEU 113 HD13 0.00 0.05 -0.01 -0.04 0.93 0.93 2wh2R1 LEU 113 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 2wh2R1 VAL 114 H 0.01 0.64 0.31 -0.55 8.24 8.64 2wh2R1 VAL 114 HA 0.00 0.37 1.14 -0.75 4.13 4.89 2wh2R1 VAL 114 HB 0.01 -0.05 0.16 -0.04 2.12 2.20 2wh2R1 VAL 114 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 2wh2R1 VAL 114 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 2wh2R1 GLU 115 H 0.01 0.54 0.26 -0.55 8.60 8.87 2wh2R1 GLU 115 HA 0.03 0.27 1.09 -0.75 4.29 4.92 2wh2R1 GLU 115 HB2 0.02 -0.06 -0.16 -0.04 2.09 1.85 2wh2R1 GLU 115 HB3 0.02 -0.09 -0.08 -0.04 1.99 1.80 2wh2R1 GLU 115 HG2 0.04 0.20 -0.23 -0.04 2.34 2.32 2wh2R1 GLU 115 HG3 0.03 0.02 0.00 -0.04 2.34 2.36 2wh2R1 LEU 116 H 0.06 0.31 0.18 -0.55 8.37 8.36 2wh2R1 LEU 116 HA 0.06 0.07 0.81 -0.75 4.35 4.54 2wh2R1 LEU 116 HB2 0.08 0.02 0.26 -0.04 1.64 1.97 2wh2R1 LEU 116 HB3 0.17 0.08 0.09 -0.04 1.64 1.94 2wh2R1 LEU 116 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 2wh2R1 LEU 116 HD13 0.07 0.00 0.02 -0.04 0.93 0.99 2wh2R1 LEU 116 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 2wh2R1 VAL 117 H 0.03 0.21 0.11 -0.55 8.24 8.04 2wh2R1 VAL 117 HA 0.06 -0.13 0.14 -0.75 4.13 3.44 2wh2R1 VAL 117 HB -0.05 0.05 -0.36 -0.04 2.12 1.71 2wh2R1 VAL 117 HG13 0.17 0.02 -0.28 -0.04 0.97 0.85 2wh2R1 VAL 117 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 2wh2R1 GLU 118 H 0.08 0.18 0.00 -0.55 8.60 8.31 2wh2R1 GLU 118 HA 0.12 0.21 0.40 -0.75 4.29 4.26 2wh2R1 GLU 118 HB2 0.08 0.19 -0.32 -0.04 2.09 2.00 2wh2R1 GLU 118 HB3 0.04 -0.09 0.02 -0.04 1.99 1.92 2wh2R1 GLU 118 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2wh2R1 GLU 118 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30